4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile

C17H29NO2Si2 — CID 177499309

IUPAC4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile
SMILESCc1ccc(C(CC(C#N)O[Si](C)(C)C)O[Si](C)(C)C)cc1
InChIInChI=1S/C17H29NO2Si2/c1-14-8-10-15(11-9-14)17(20-22(5,6)7)12-16(13-18)19-21(2,3)4/h8-11,16-17H,12H2,1-7H3
InChIKeyXCZAUXGYNFVNEQ-UHFFFAOYSA-N
MW335.60 g/mol
LogP5.02
Rot. Bonds7

About 4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile

4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile (PubChem CID 177499309) has the molecular formula C17H29NO2Si2 and a molecular weight of 335.60 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile
PubChem CID177499309
Molecular FormulaC17H29NO2Si2
Molecular Weight335.60 g/mol
Exact Mass335.17
IUPAC Name4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile
SMILESCc1ccc(C(CC(C#N)O[Si](C)(C)C)O[Si](C)(C)C)cc1
InChIInChI=1S/C17H29NO2Si2/c1-14-8-10-15(11-9-14)17(20-22(5,6)7)12-16(13-18)19-21(2,3)4/h8-11,16-17H,12H2,1-7H3
InChIKeyXCZAUXGYNFVNEQ-UHFFFAOYSA-N
XLogP5.02
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile?
The IUPAC name of 4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile (CID 177499309) is 4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile.
What is the SMILES notation for 4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile?
The canonical SMILES for 4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile is Cc1ccc(C(CC(C#N)O[Si](C)(C)C)O[Si](C)(C)C)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile?
The InChIKey is XCZAUXGYNFVNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2Si2/c1-14-8-10-15(11-9-14)17(20-22(5,6)7)12-16(13-18)19-21(2,3)4/h8-11,16-17H,12H2,1-7H3.
What are the key properties of 4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile?
4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile has a molecular weight of 335.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2,4-bis(trimethylsilyloxy)butanenitrile is sourced from PubChem (CID 177499309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).